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Professional Group

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Joshua Turner
Joshua Turner

Gaussian 09 Crackl !NEW!

Access to Gaussian on ShARC is available to all users from theDepartment of Chemistry by default (i.e. user IDs beginning with ch);other users wishing to access Gaussian will need to contact request access (i.e. to be added to unix group gaussian09 or Gaussian).

Gaussian 09 Crackl

Gaussian 09 Revision E.01 and 16 Revision C.01 were installed manually(from the terminal) using appropriately modified commands from script.Vendor specified versions of PGI have been selected to maximise solver stability.

Within the Department of Chemistry this package is installed on all managed Linux workstations but can only be used by research groups who have contributed to the cost of the software. Access is controlled by membership of the gaussian09 Unix group. If you are a member of the Department of Chemistry and your group would like to get access to the Linux software please email for the price, which is per-group and covers as many machines as you want provided they are physically located at the University.

On managed Linux machines load the gaussian09 module to access the software. The program itself is called g09. We have several different modules available which correspond to slightly different CPU types. The 'default' module should always work, but for some computers one of the others may be faster.

Access to Gaussian 09 is restricted by a nested group which is stored in Admitto for most machines. Some of the clusters have the group locally. New users are supposed to be added automatically. If a new research group contributes to the cost of media, add their '-users' group to the gaussian09 group in AD.

I followed the installation instructions by translating them into bash. It is necessary to have certain environment variables set for Gaussian to run (and on my system they didn't quite match the ones in the install instructions). They are GAUSS_EXEDIR, GAUSS_SCRDIR, and g09root. The gaussian modulefile is mildly interesting in that it works out the correct per-user scratch directory. It also warns the user if they are not in the Unix group 'gaussian09', as they will not be able to use the software.


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